Mixed Quantum-Classical Description of Excitation Energy Transfer in a Model Fenna−Matthews−Olsen Complex

Abstract

The Fenna−Matthews−Olsen (FMO) complex has recently become a paradigmatic model system in terms of understanding the long-lived electronic quantum coherence that has been experimentally observed in photosynthetic systems. In this article we investigate the quantum dynamics of an FMO model within a mixed quantum-classical dynamics approach known as the Poisson bracket mapping equation (PBME), and explore the consequences of adopting this approximate description by simulating population transfer and electronic coherence. The results obtained via the Poisson bracket mapping formalism are explicitly compared with a selection of recent results on the FMO complex. The PBME is shown to be in excellent agreement with benchmark computational results at physiological temperature, and thus provides a computationally efficient and physically consistent algorithm that may be easily integrated in all-atom molecular dynamics simulations.